Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32844
- Core Entity Id
- 39701
- Source Entity Count
- 1
- Preferred Name
- Scoparic acid a
- Name En
- Pubchem Id
- 44584621
- Smiles Canonical
- CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3
- Molecular Formula
- C27H36O5
- Molecular Weight
- 440.5800
- Inchikey
- GIQOHSBJFWWSAH-ZYEVQTAUSA-N
- Inchi
- InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1
- Isomeric Smiles
- C/C(=C\CO)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 5.4042
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scoparic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scoparic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scoparic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scoparic acid a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50046957
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50046957
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66441
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66441
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL478591
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478591
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001101247
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001101247
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A8129
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A8129
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135002
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135002
Role
alias
Source
itcmdb_public
Preferred
No
Name
scoparicacid a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acidBDBM50046957CHEBI:66441CHEMBL478591DTXSID001101247EX-A8129Q27135002scoparicacid a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043435
Npass
NPC169913
Tcmid
1952425322
Pub Chem
44584621
Tcmbank
TCMBANKIN028470
Etcm Ingredient
Scoparic acid A
Itcmdb Generated
ITX-INGREDIENT-43CC6EDD8744
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1
Mol Wt
440.5800000000002
Smiles
CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3
Mol Log P
5.404200000000005
In Ch Ikey
GIQOHSBJFWWSAH-ZYEVQTAUSA-N
Num Hdonors
2
Drug Likeness
0.438
Num Hacceptors
4
Isomeric Smiles
C/C(=C\CO)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3
Canonical Smiles
CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3
Herb Alias Names
CHEBI:66441CHEMBL478591DTXSID001101247EX-A8129BDBM50046957Q27135002(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
Molecular Weight
440.260
Molecular Weight
440.6 g/mol
Molecular Formula
C27H36O5
Molecular Formula
C27H36O5
Molecular Formula
C27H36O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.438